Syringotoxin B

The Syringotoxin, with the CAS registry number 65547-14-0, is also known as Syringotoxin B. Its molecular formula is C₄₈H₈₂ClN₁₁O₁₈ and its molecular weight is 1136.680580. Additionally, its IUPAC name is 2-[(9Z)-24-(2-aminoethyl)-15-(3-aminopropyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-18-(2-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-
6-yl]-2-hydroxyacetic acid. Moreover, it produced by citrus isolates of pseudomonas syringae.

Other characteristics of the Syringotoxin can be summarised as followings: (1)ACD/LogP: -5.95; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -9.45; (4)ACD/LogD (pH 7.4): -9.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 29; (10)#H bond donors: 19; (11)#Freely Rotating Bonds: 32; (12)Polar Surface Area: 288.02 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 278.89 cm³; (15)Molar Volume: 824.8 cm³; (16)Polarizability: 110.56×10^-24cm³; (17)Surface Tension: 73.7 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 919.2 °C; (20)Enthalpy of Vaporization: 279.58 kJ/mol; (21)Boiling Point: 1596.3 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: ClCC(O)C1C(=O)OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(=C/C)\C(=O)NC(C(=O)N1)C(O)C(=O)O)C(O)C)CCCN)CCO)CCN)NC(=O)CC(O)CCCCCCCCCCC
2.InChI:InChI=1/C48H82ClN11O18/c1-4-6-7-8-9-10-11-12-13-15-27(63)22-34(65)54-32-25-78-48(77)37(33(64)23-49)59-46(74)38(39(67)47(75)76)60-41(69)28(5-2)55-45(73)36(26(3)62)58-43(71)29(16-14-19-50)56-42(70)31(18-21-61)53-35(66)24-52-40(68)30(17-20-51)57-44(32)72/h5,26-27,29-33,36-39,61-64,67H,4,6-25,50-51H2,1-3H3,(H,52,68)(H,53,66)(H,54,65)(H,55,73)(H,56,70)(H,57,72)(H,58,71)(H,59,74)(H,60,69)(H,75,76)/b28
3.InChIKey: GFIQMTUSPKSFSY-XNUQMYNABN